1-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone

C13H12BrN3O2S — CID 135615255

IUPAC1-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(N/N=C/c2cc(Br)ccc2O)nc1C
InChIInChI=1S/C13H12BrN3O2S/c1-7-12(8(2)18)20-13(16-7)17-15-6-9-5-10(14)3-4-11(9)19/h3-6,19H,1-2H3,(H,16,17)/b15-6+
InChIKeyIULZEORUFRMGIW-GIDUJCDVSA-N
MW354.23 g/mol
LogP3.57
Rot. Bonds4

About 1-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 135615255) has the molecular formula C13H12BrN3O2S and a molecular weight of 354.23 g/mol. Its IUPAC name is 1-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID135615255
Molecular FormulaC13H12BrN3O2S
Molecular Weight354.23 g/mol
Exact Mass352.98
IUPAC Name1-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(N/N=C/c2cc(Br)ccc2O)nc1C
InChIInChI=1S/C13H12BrN3O2S/c1-7-12(8(2)18)20-13(16-7)17-15-6-9-5-10(14)3-4-11(9)19/h3-6,19H,1-2H3,(H,16,17)/b15-6+
InChIKeyIULZEORUFRMGIW-GIDUJCDVSA-N
XLogP3.57
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-Bromobenzaldehyde (5-acetyl-4-methyl-1,3-thiazol-2-yl)hydrazone
CID 6289142
(E)-1-(2-(2-(2-methoxybenzylidene)hydrazinyl)-4-methylthiazol-5-yl)ethanone
CID 9652713
2-Hydroxybenzaldehyde (5-acetyl-4-methyl-1,3-thiazol-2-yl)hydrazone
CID 135433169
N''-[(E)-(3-bromo-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2,4-dimethyl-5-thiazolecarbohydrazide
CID 135557872
(E)-1-(2-(2-(3-hydroxybenzylidene)hydrazinyl)-4-methylthiazol-5-yl)ethanone
CID 9622712
ethyl 2-[(2E)-2-[(2-hydroxyphenyl)methylene]hydrazino]-4-methyl-thiazole-5-carboxylate
CID 135492155
(E)-ethyl 2-(2-(3,5-dibromo-4-hydroxybenzylidene)hydrazinyl)-4-methylthiazole-5-carboxylate
CID 135454419
4-bromo-2-{(E)-[2-(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}phenol
CID 135685007
N-hydroxy-2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 177655838
2-amino-N'-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-1,3-thiazole-5-carbohydrazide
CID 135454423
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 2311525
1-[2-[2-[(2-Hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 2787631

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone (CID 135615255) is 1-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(N/N=C/c2cc(Br)ccc2O)nc1C.
What is the InChIKey of 1-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is IULZEORUFRMGIW-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H12BrN3O2S/c1-7-12(8(2)18)20-13(16-7)17-15-6-9-5-10(14)3-4-11(9)19/h3-6,19H,1-2H3,(H,16,17)/b15-6+.
What are the key properties of 1-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 354.23 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 135615255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).